methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 607474
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@@H]1C[C@H](N(C1)Cc1ccc(SC)cc1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)SC)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C25H29N3O3S/c1-15-16(2)26-23-20(15)6-5-7-21(23)24(29)27-18-12-22(25(30)31-3)28(14-18)13-17-8-10-19(32-4)11-9-17/h5-11,18,22,26H,12-14H2,1-4H3,(H,27,29)/t18-,22+/m1/s1
• InChIKey: XTCJLICRJJLRBS-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}-1-[4-(methylthio)benzyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.884393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7060513
• LogD (pH = 7.4): 4.0090513
• Log P: 4.014677
• 摩尔折射率: 129.8667 cm^3
• 极化性: 50.827843 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.66
• LOG S: -6.69
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5